potassium {1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}trifluoroboranuide

• ChemBase ID: 64833
• Molecular Formular: C13H14BF3KNO2
• Molecular Mass: 323.1602696
• Monoisotopic Mass: 323.07067543
• SMILES: c1ccc2c(c1)n(c(c2)[B-](F)(F)F)C(=O)OC(C)(C)C.[K+]
• Canonical SMILES: O=C(n1c2ccccc2cc1[B-](F)(F)F)OC(C)(C)C.[K+]
• InChI: InChI=1S/C13H14BF3NO2.K/c1-13(2,3)20-12(19)18-10-7-5-4-6-9(10)8-11(18)14(15,16)17;/h4-8H,1-3H3;/q-1;+1
• InChIKey: IIPRPASPOXMUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium {1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}trifluoroboranuide
• IUPAC Traditional name: potassium [1-(tert-butoxycarbonyl)indol-2-yl]trifluoroboranuide
• Synonyms: Potassium [1-(tert-Butoxycarbonyl)-1H-indole-2-yl]trifluoroborate; Potassium 1-(tert-butoxycarbonyl)indole-2-trifluoroborate; Potassium 1-Boc-indole-2-trifluoroborate; Potassium 1-(tert-butoxycarbonyl)-1H-indole-2-trifluoroborate; Potassium 1-Boc-1H-indole-2-trifluoroborate; 1-Boc-吲哚-2-三氟硼酸钾; 1-(叔丁氧羰基)-1H-吲哚-2-三氟硼酸钾; 1-(Boc)-1H-吲哚-2-三氟硼酸钾

Database IDs

• CAS Number: 945493-51-6
• MDL Number: MFCD12912217
• PubChem SID: 162030572
• PubChem CID: 23664789

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1584
• LogD (pH = 7.4): 3.1584
• Log P: 3.1584
• Molar Refractivity: 65.0175 cm^3
• Polarizability: 26.951653 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-175 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22-38; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H14BF3KNO2

DETAILS

Sigma Aldrich - 719420

Packaging
1 g in glass bottle
250 mg in glass bottle